eginer
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989affabb8
|
added some testing PT2 TC programs
|
2023-05-02 10:47:56 +02:00 |
|
eginer
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0405a71572
|
added pt2_tc and pt2_tc_cisd
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2023-05-01 14:00:04 +02:00 |
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Abdallah Ammar
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b9b902caf5
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Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-05-01 09:17:43 +02:00 |
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Abdallah Ammar
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ff1314a94e
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fixed OpenMP bug in 3e terms
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2023-05-01 09:17:38 +02:00 |
|
Abdallah Ammar
|
e25436de8d
|
minor modif
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2023-05-01 09:15:58 +02:00 |
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c80ebe27b8
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Introducing Cholesky-decomposed SCF
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2023-04-28 11:39:53 +02:00 |
|
AbdAmmar
|
8b67dfbe76
|
fixed bug in tc-env
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2023-04-28 10:21:58 +02:00 |
|
AbdAmmar
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ff66fe8d26
|
added OPENMP for all 3e PROVIDERS
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2023-04-27 18:03:30 +02:00 |
|
AbdAmmar
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b2e65d010b
|
added OPENMP for 3e terms
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2023-04-27 16:52:31 +02:00 |
|
AbdAmmar
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207e52d220
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fixed bug in TC integrals
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2023-04-26 08:52:06 +02:00 |
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eginer
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d3b76e5957
|
changed h_p to h
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2023-04-25 15:54:13 +02:00 |
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67902d4377
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Removed print_e_conv: should be replaced by python script
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2023-04-24 01:36:49 +02:00 |
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54a88fe4ca
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Added JSON to fci_tc_bi
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2023-04-24 01:32:05 +02:00 |
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918839fbf6
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Added JSON in FCI_TC
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2023-04-24 01:22:24 +02:00 |
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5fb6ed0180
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Added JSON in FCI
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2023-04-24 00:50:07 +02:00 |
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AbdAmmar
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e1dc8b9ec3
|
added jast 104 & 105
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2023-04-23 21:14:17 +02:00 |
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Abdallah Ammar
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195c7402cf
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DGEMM added and tested for Be(VDZ)
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2023-04-21 22:22:25 +02:00 |
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Abdallah Ammar
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333d8a551c
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v0 tc integ numericall with DGEMM
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2023-04-21 20:50:00 +02:00 |
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528bf20e1e
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Cleaning useless function
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2023-04-21 18:10:08 +02:00 |
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5039bb674d
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Fixed need for JSON
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2023-04-21 18:08:54 +02:00 |
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551f664166
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Merge branch 'io' into dev-stable
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2023-04-21 15:45:32 +02:00 |
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a1debf8102
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-04-21 15:15:40 +02:00 |
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94662d3da0
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Introduced JSON
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2023-04-21 15:11:50 +02:00 |
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20d057b7d1
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unecessary parameter
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2023-04-21 13:44:51 +02:00 |
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f228b0a3a4
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missing program
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2023-04-21 13:43:49 +02:00 |
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fc24491dbc
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Merge branch 'master' into dev-stable
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2023-04-21 13:09:34 +02:00 |
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b71888f459
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add mo optimization
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2023-04-18 13:56:30 +02:00 |
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d6f7ec60f8
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add mo localization
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2023-04-18 13:22:46 +02:00 |
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c687569bf4
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create utils trust region
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2023-04-18 13:01:25 +02:00 |
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0325e59ebe
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remove old utils_trust_region
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2023-04-18 11:22:04 +02:00 |
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79c9d91d19
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missing script ccsd
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2023-04-18 11:20:36 +02:00 |
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5b6ecfa564
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Improve thread-safety
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2023-04-17 17:03:16 +02:00 |
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44d8672974
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OMP Critial around format_w_error
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2023-04-17 16:24:07 +02:00 |
|
Abdallah Ammar
|
16a17f021a
|
fixed inout problem
|
2023-04-16 19:47:00 +02:00 |
|
Abdallah Ammar
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e4664975e1
|
fixed bug in tc_bi_ortho
|
2023-04-15 00:59:22 +02:00 |
|
eginer
|
3d1c307008
|
canged h_p to h
|
2023-04-14 10:56:07 +02:00 |
|
Abdallah Ammar
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ef34717378
|
removed s2 penality
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2023-04-14 02:12:53 +02:00 |
|
Abdallah Ammar
|
948f839952
|
print correctly after diag
|
2023-04-13 13:22:04 +02:00 |
|
Abdallah Ammar
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b1df3d6d03
|
save l/r coef after diag
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2023-04-13 13:03:10 +02:00 |
|
AbdAmmar
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31178523fc
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Merge pull request #9 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-04-12 23:13:21 +02:00 |
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eginer
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79a7782681
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-04-12 22:44:28 +02:00 |
|
eginer
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e3aadcf06c
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last update on davidson S2
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2023-04-12 22:44:14 +02:00 |
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AbdAmmar
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ecfcc42320
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Merge pull request #8 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-04-12 21:36:10 +02:00 |
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Emmanuel Giner
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3f91ed0bc7
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Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-04-12 18:50:37 +02:00 |
|
eginer
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5cfff229a1
|
fixed bug in S2 for TC davidson
|
2023-04-12 18:43:44 +02:00 |
|
eginer
|
accf8c28f6
|
added h_p in davidson diagonalization hS2
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2023-04-11 11:24:04 +02:00 |
|
AbdAmmar
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1d4df02362
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
Conflicts:
src/tc_bi_ortho/tc_bi_ortho.irp.f
src/tc_bi_ortho/tc_h_eigvectors.irp.f
|
2023-04-10 20:49:12 +02:00 |
|
AbdAmmar
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16955745f4
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fixed conflict after TC S^2 merge
|
2023-04-10 20:41:16 +02:00 |
|
eginer
|
367abb3d70
|
S2 OK in TC
|
2023-04-10 19:37:54 +02:00 |
|
eginer
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fbe8c4b60f
|
working on S2 for TC: davidson with S2 penalty seems to work
|
2023-04-10 17:53:09 +02:00 |
|
eginer
|
042159a134
|
added h_p in davidson diagonalization hS2
|
2023-04-10 16:50:55 +02:00 |
|
AbdAmmar
|
d67861342a
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
|
2023-04-10 16:17:45 +02:00 |
|
AbdAmmar
|
709741668e
|
bug fixed in print tc integrals
|
2023-04-10 16:17:40 +02:00 |
|
eginer
|
f4bcf66b9b
|
Merge branch 'dev-stable' into dev-stable-tc-scf
|
2023-04-10 16:13:04 +02:00 |
|
eginer
|
04715abc64
|
beginning to work on s2 for TC
|
2023-04-10 16:12:32 +02:00 |
|
Abdallah Ammar
|
2e8ced0eef
|
overlap with dgemm
|
2023-04-10 16:11:52 +02:00 |
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dee12a7907
|
Fix call abort
|
2023-04-07 08:03:31 +02:00 |
|
AbdAmmar
|
5aed62450e
|
print tc energy: OK
|
2023-04-05 15:59:38 +02:00 |
|
AbdAmmar
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ad893e4df4
|
TC-orthog problem: ok
|
2023-04-03 14:55:02 +02:00 |
|
eginer
|
450a80e307
|
fixed stupid problem in pt_charges
|
2023-04-03 14:32:25 +02:00 |
|
AbdAmmar
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8e031bfb46
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tc provide problem solved
|
2023-04-01 22:06:32 +02:00 |
|
eginer
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504d46f693
|
added print_mos
|
2023-04-01 18:41:47 +02:00 |
|
AbdAmmar
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26da365110
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into QuantumPackage-dev-stable-tc-scf
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2023-04-01 13:26:54 +02:00 |
|
AbdAmmar
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0b431b5192
|
added NEED for dav
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2023-04-01 13:24:48 +02:00 |
|
AbdAmmar
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5f174ef833
|
Merge branch 'dev-stable-tc-scf' of https://github.com/AbdAmmar/qp2 into dev-stable-tc-scf
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2023-03-31 10:32:13 +02:00 |
|
AbdAmmar
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e076975f90
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few modif in save tc-wf for qmcchem
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2023-03-31 10:32:02 +02:00 |
|
eginer
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bcaca2bab1
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-03-29 15:48:11 +02:00 |
|
eginer
|
6d7d7ccfb4
|
set the threshold_cycle to 1e-10 by default
|
2023-03-29 15:47:59 +02:00 |
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65598f02d3
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Merge branch 'dev-stable' into dev-stable-tc-scf
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2023-03-28 14:36:34 +02:00 |
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7e617bee13
|
COLLAPSE
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2023-03-28 13:24:28 +02:00 |
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405614c400
|
Merge branch 'dev-stable-tc-scf' of github.com:QuantumPackage/qp2 into dev-stable-tc-scf
|
2023-03-28 13:18:22 +02:00 |
|
Abdallah Ammar
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db7384c18e
|
few modif for excisted states
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2023-03-28 12:02:28 +02:00 |
|
eginer
|
436b881580
|
added thresh_cycle
|
2023-03-28 11:21:19 +02:00 |
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a2f229370b
|
Added replace_wf in h_apply
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2023-03-23 15:13:30 +01:00 |
|
eginer
|
2ef2e8044d
|
added sort_wf.irp.f
|
2023-03-23 11:24:26 +01:00 |
|
eginer
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ba447be2e8
|
added sort_wf
|
2023-03-23 11:12:02 +01:00 |
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c19f486670
|
Added qp_extract_cipsi_data.py
|
2023-03-21 17:31:53 +01:00 |
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d3bb04ec8d
|
Removed IO READ messages
|
2023-03-21 15:41:29 +01:00 |
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e710d26237
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Improve I/O on TC integrals
|
2023-03-17 19:23:07 +01:00 |
|
eginer
|
29230b175d
|
added script_fci_tc.sh
|
2023-03-17 11:26:51 +01:00 |
|
AbdAmmar
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6370d7fce5
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Merge pull request #5 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-03-16 17:19:49 +01:00 |
|
eginer
|
db0c198788
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merged with debug-fci-tc
|
2023-03-16 14:08:57 +01:00 |
|
eginer
|
22fb8c17e2
|
fixed the bug of misalignement between coefs and determinants in fci_tc_bi_ortho
|
2023-03-16 14:00:21 +01:00 |
|
AbdAmmar
|
002371f29c
|
save left_part for qmcchem correctly
|
2023-03-16 09:01:34 +01:00 |
|
eginer
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d1068047e8
|
trying to debug some psi_det_generators stuffs in fci_tc_bi
|
2023-03-15 14:33:10 +01:00 |
|
eginer
|
4e35f9dbf6
|
does not work
|
2023-03-15 11:55:03 +01:00 |
|
Abdallah Ammar
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e2162d282d
|
non_sym dress: comb
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2023-03-15 10:23:48 +01:00 |
|
eginer
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a284f6f9d8
|
removed STUPID DAMN BUG in ordering of psi_selectors for TC
|
2023-03-14 23:49:38 +01:00 |
|
AbdAmmar
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bea45d618f
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Merge pull request #265 from AbdAmmar/dev-stable-tc-scf
Dev stable tc scf
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2023-03-14 21:27:45 +01:00 |
|
Abdallah Ammar
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859f8653de
|
tc_scf added var_tc option
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2023-03-14 21:18:19 +01:00 |
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bbaae4f8f5
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Merge pull request #263 from Ydrnan/dev-stable-cc
utils_cc, ccsd, ccsd(t) + tests
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2023-03-13 15:26:00 +01:00 |
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fadbddc869
|
add ccsd
|
2023-03-13 14:08:32 +01:00 |
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f0d9b37678
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provider open shell
|
2023-03-13 14:03:54 +01:00 |
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9495d490ba
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fix test cisd
|
2023-03-13 10:25:39 +01:00 |
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0682ee18ab
|
utils cc
|
2023-03-13 09:38:35 +01:00 |
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46d0a7388b
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clean
|
2023-03-11 23:40:52 +01:00 |
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0b728d62e7
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update doc
|
2023-03-11 23:29:02 +01:00 |
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86974ea2d4
|
molecular properties in cipsi
|
2023-03-11 22:36:20 +01:00 |
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b16a6c7d53
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add molecular properties
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2023-03-11 22:31:57 +01:00 |
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8f8001fd09
|
add some conversions factors
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2023-03-11 22:12:48 +01:00 |
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6b3487aa0a
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typo
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2023-03-10 20:19:17 +01:00 |
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457af47323
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add one body transition density matrix
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2023-03-10 20:15:29 +01:00 |
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f5dc20a29f
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tests cisd w frozen core
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2023-03-10 17:46:30 +01:00 |
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1c5db564b2
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cisd conversion Ha eV, (Q) if n_elec >= 4
|
2023-03-10 17:34:57 +01:00 |
|
Abdallah Ammar
|
3c161384cc
|
cos x GTOs integ added
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2023-03-04 17:49:48 +01:00 |
|
Abdallah Ammar
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4a23b63a42
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Merge branch 'dev-stable' into dev-stable-tc-scf
|
2023-03-04 14:33:43 +01:00 |
|
Abdallah Ammar
|
e436e22f2a
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remove Gauss_Prod when expo = 0
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2023-03-04 14:28:29 +01:00 |
|
eginer
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3a6a514186
|
Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-03-04 13:18:36 +01:00 |
|
Emmanuel Giner
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c1b2f8c232
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Merge pull request #253 from QuantumPackage/dev-stable-rdm
modified the factor two in rdm
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2023-03-04 13:07:58 +01:00 |
|
eginer
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46dfb551a8
|
modified the factor two in rdm
|
2023-03-04 13:07:12 +01:00 |
|
Abdallah Ammar
|
dac3215a65
|
tc_scf v1 of combin
|
2023-03-04 02:43:33 +01:00 |
|
Abdallah Ammar
|
6e7ca02ed1
|
bi_ort_ints: combined
|
2023-03-04 02:31:04 +01:00 |
|
Abdallah Ammar
|
ec082f641b
|
tc_keywords: combined
|
2023-03-04 02:24:16 +01:00 |
|
Abdallah Ammar
|
5b58b062d9
|
non_h_ints_mu: combined
|
2023-03-04 02:19:15 +01:00 |
|
Abdallah Ammar
|
10b461f5a2
|
tc_scf: combined
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2023-03-04 02:10:45 +01:00 |
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67e1477af8
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Merge pull request #252 from QuantumPackage/dev-stable-rdm
Only one convention for TWO-rDM and all factors updated for basis_correction
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2023-02-27 22:55:44 +01:00 |
|
eginer
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b51d72d5b9
|
changed the factor 2 in basis_correction and mu_of_r in order to adapt to new normalization factor
|
2023-02-27 19:00:17 +01:00 |
|
eginer
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8515fcf93f
|
updated DOC for correct normalization of two-rdms
|
2023-02-27 17:48:42 +01:00 |
|
eginer
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c95f1ee0ac
|
changed all two-rdm with the normalization convtion to N(N-1) and not N(N-1)/2
|
2023-02-27 17:42:44 +01:00 |
|
eginer
|
fd63ab1355
|
state_av_full_occ_2_rdm_aa_mo work
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2023-02-27 17:33:43 +01:00 |
|
eginer
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3ba5d3b540
|
factor two introduced in non active only non state average two-rdm, it works with example.irp.f
|
2023-02-27 15:45:09 +01:00 |
|
eginer
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fe27080069
|
beginning to introduce a factor 2 in two-rdm
|
2023-02-27 15:27:39 +01:00 |
|
eginer
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b2e43b7995
|
minor changes in documentations of mo_bi_orth_bipole
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2023-02-27 11:44:35 +01:00 |
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2b57c07282
|
more efficient restore symmetry
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2023-02-25 01:37:41 +01:00 |
|
eginer
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274e903d3c
|
added spin density
|
2023-02-24 21:38:09 +01:00 |
|
eginer
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4f071a59fb
|
added tc_spin_density
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2023-02-24 21:25:36 +01:00 |
|
eginer
|
ef3a52f54d
|
added write_pt_charges.py
|
2023-02-23 16:38:40 +01:00 |
|
eginer
|
656709b7c1
|
added tc spin density
|
2023-02-23 16:12:00 +01:00 |
|
eginer
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5aab702257
|
removed stupid print in dft_utils_in_r/dm_in_r.irp.f
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2023-02-21 18:20:15 +01:00 |
|
eginer
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e68c2cbf4b
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Merge branch 'dev-stable' of https://github.com/QuantumPackage/qp2 into dev-stable
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2023-02-19 10:51:22 +01:00 |
|
eginer
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342a337b46
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added the nuclear repulsion in src/tc_bi_ortho/slater_tc_opt_diag.irp.f
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2023-02-19 10:51:07 +01:00 |
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43704f8fc7
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Accelerated 4idx transformation
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2023-02-16 18:34:47 +01:00 |
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edb1b43563
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Updated PT2
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2023-02-16 14:15:15 +01:00 |
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8429ff9f76
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Fix sort
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2023-02-16 11:00:25 +01:00 |
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fc84142b5d
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Fix binom with .99999 and introduce function for 2x2 diag
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2023-02-16 10:47:20 +01:00 |
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80346a781d
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Conversion factors
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2023-02-16 10:46:16 +01:00 |
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9a429e35c8
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Sorting with C stdlib
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2023-02-16 10:45:53 +01:00 |
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af120b30c5
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-02-16 10:11:10 +01:00 |
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9755fb812c
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Merge branch 'master' into dev-stable
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2023-02-15 16:42:51 +01:00 |
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e12f13598a
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Fixed HCore guess with spherical MOs
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2023-02-15 16:26:33 +01:00 |
|
eginer
|
69f014bc9c
|
added nuclear repulsion in the diagonal TC matrix element bi_ortho
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2023-02-14 23:45:15 +01:00 |
|
eginer
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8817145e27
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minor modifs
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2023-02-13 20:12:33 +01:00 |
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d84092a29d
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Added utils_trust_region directory
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2023-02-08 16:45:04 +01:00 |
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f947412a16
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Minor changes
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2023-02-08 16:41:35 +01:00 |
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0e576f519e
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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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2023-02-08 16:33:52 +01:00 |
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81ca29427a
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Merge pull request #245 from QuantumPackage/dev-stable-tc-scf
Dev stable tc scf
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2023-02-08 16:33:30 +01:00 |
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eginer
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dc4d794261
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Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf
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2023-02-08 15:12:21 +01:00 |
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eginer
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a4544e229a
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Removed useless non biorthonormal three-body integrals
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2023-02-08 15:06:38 +01:00 |
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f2724461cd
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Update print in PT2
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2023-02-08 14:44:49 +01:00 |
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eginer
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e3fa3b717e
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changed names in ezfio functions in ortho_three_e_ints
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2023-02-08 14:37:25 +01:00 |
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